General
Preferred name
Hepsulfam
Synonyms
Sulfamic acid 7-sulfamoyloxy-heptyl ester ()
NCI 329680 ()
ZINC01574758 ()
P&D ID
PD099915
CAS
96892-57-8
Tags
available
drug candidate
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Hepsulfam (NCI 329680; ZINC01574758) is a anticancer agent that shows excellent antileukemic activity with an median IC50 of 0.91 ¦Ìg/mL in a panel of different tumors.
DESCRIPTION Hepsulfam is a bisulfamic ester which is similar in structure to busulfan and belongs to the family of drugs known as alkylsulfonate alkylating agents. Hepsulfam forms covalent linkages with nucleophilic centers in DNA, resulting in depurination, base miscoding, strand scission, DNA-DNA and DNA-protein cross-linking, and cytotoxicity. Check for active clinical trials or closed clinical trials using this agent. (BOC Sciences Bioactive Compounds)
Compound Sets
5
BOC Sciences Bioactive Compounds
hepsulfam-cas-96892-57-8-item-84-462368
Drug Repurposing Hub
DrugMAP
DMVWEN3
MedChem Express Bioactive Compound Library
HY-U00095
ReFrame library
External IDs
17
Properties
(calculated by RDKit )
Molecular Weight
290.06
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
2
Rotatable Bonds
10
Ring Count
0
Aromatic Ring Count
0
cLogP
-0.62
TPSA
138.78
Fraction CSP3
1.0
Chiral centers
0.0
Largest ring
0.0
QED
0.51
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
MOA
DNA cross-linking
Target
DNA alkylator/crosslinker
Pathway
Cell Cycle/DNA Damage
Source data